CAS RN: 660847-06-3
HDAC inhibitor
Product Availability
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2 package records1 with current stock1 grade group
- Product code: starshine_CAS660847-06-3
- Purity/Analytical Methods: >99.0%
660847-06-3 / (2S)-6-acetamido-2-[[2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]acetyl]amino]-N-(4-methyl-2-oxochromen-7-yl)hexanamide
Basic Information
CAS
660847-06-3
Multi CAS
Yes
Molecular Formula
C28H39N5O7
Molecular Weight
557.600000
Exact Mass
557.284949
InChI
InChI=1S/C28H39N5O7/c1-16(2)12-23(31-19(5)35)27(38)30-15-25(36)33-22(8-6-7-11-29-18(4)34)28(39)32-20-9-10-21-17(3)13-26(37)40-24(21)14-20/h9-10,13-14,16,22-23H,6-8,11-12,15H2,1-5H3,(H,29,34)(H,30,38)(H,31,35)(H,32,39)(H,33,36)/t22-,23-/m0/s1
InChIKey
YLJRILGAXBHXDZ-GOTSBHOMSA-N
Computed Properties
Structural Parameters
Heavy atom count
40
Aromatic heavy atom count
10
Fraction Csp3
0.5
Rotatable bonds
14
H-bond acceptors
7
H-bond donors
5
Molar refractivity
150.39
TPSA
175.71
LogP / Solubility
WLOGP
1.5
MLOGP
1.36
XLogP3
1.2
Consensus LogP
1.35
Log S (ESOL)
-3.5
Class (ESOL)
Poorly soluble
Log S (Ali)
-5.21
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.21
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-5.06
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
5
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